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ChemSpider 2D Image | 5-[3-(Dimethylammonio)-2-methylpropyl]-10,11-dihydro-5H-dibenzo[b,f]azepiniumato | C20H28N2

5-[3-(Dimethylammonio)-2-methylpropyl]-10,11-dihydro-5H-dibenzo[b,f]azepiniumato

  • Molecular FormulaC20H28N2
  • Average mass296.449 Da
  • Monoisotopic mass296.224152 Da
  • ChemSpider ID21240764
  • Charge - Charge


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5-[3-(Dimethylammonio)-2-methylpropyl]-10,11-dihydro-5H-dibenzo[b,f]azepinium [German] [ACD/IUPAC Name]
5-[3-(Diméthylammonio)-2-méthylpropyl]-10,11-dihydro-5H-dibenzo[b,f]azépinium [French] [ACD/IUPAC Name]
5-[3-(Dimethylammonio)-2-methylpropyl]-10,11-dihydro-5H-dibenzo[b,f]azepiniumato [ACD/IUPAC Name]
5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N,N,β-trimethyl-, conjugate diacid [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 411.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 183.3±16.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 3.33
ACD/KOC (pH 5.5): 11.33
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 41.09
ACD/KOC (pH 7.4): 139.74
Polar Surface Area: 9 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-005  (Modified Grain method)
    MP  (exp database):  45 deg C
    Subcooled liquid VP: 1.75E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2427
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0258 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.836E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -6.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3062
   Biowin2 (Non-Linear Model)     :   0.0114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8892  (months      )
   Biowin4 (Primary Survey Model) :   2.7099  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3297
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6732
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00233 Pa (1.75E-005 mm Hg)
  Log Koa (Koawin est  ): 11.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0444 
       Mackay model           :  0.0933 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.2976 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.079 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0688 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.026E+005
      Log Koc:  5.011 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.479 (BCF = 3010)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.498E+004  hours   (3124 days)
    Half-Life from Model Lake : 8.181E+005  hours   (3.409E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0111          0.869        1000       
   Water     5.51            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  41.2            1.3e+004     0          
     Persistence Time: 3.04e+003 hr




                    

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